ACCESSION: MSBNK-BAFG-CSL23111018201
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 79241-46-6
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0h09-9300000000-f4dc9ea07d4da6b02d2c
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  30.9979 1.4 24
  35.9991 2.5 43
  37.0074 15 260
  38.0033 1.5 26
  38.0151 13.5 234
  39.0231 57.6 999
  41.0386 6.9 119
  43.018 0.7 12
  49.0078 2.7 46
  50.0151 17.6 305
  51.0037 2.8 48
  51.0225 26.7 463
  52.0181 2.3 39
  52.0296 0.9 15
  53.0016 0.7 12
  53.0133 0.8 13
  53.0378 1.1 19
  55.0175 1.1 19
  57.0132 3 52
  59.9987 1.7 29
  61.0064 6.9 119
  62.0148 12.2 211
  63.0226 30 520
  64.0176 1.4 24
  64.031 3 52
  65.0384 15.8 274
  66.0452 0.7 12
  68.9938 21.1 365
  69.0122 1.2 20
  70.0206 4.8 83
  73.0061 2.6 45
  74.0146 24.9 431
  75.0042 57.3 993
  75.021 8.6 149
  76.0173 16.9 293
  77.0378 23.3 404
  78.0332 7.7 133
  78.9969 0.7 12
  80.0047 1 17
  81.0137 4.6 79
  81.0326 2.1 36
  82.0064 0.7 12
  83.0281 2.6 45
  83.9982 0.8 13
  85.0061 2 34
  86.0144 5.4 93
  87.0216 9.6 166
  88.03 9.4 163
  89.0377 6.6 114
  90.034 0.9 15
  90.0432 0.8 13
  91.0528 3.5 60
  92.0031 0.8 13
  92.9935 1.8 31
  93.0124 1 17
  94.0032 0.6 10
  96.026 2.5 43
  97.005 0.7 12
  97.0305 1.3 22
  98.0145 4.3 74
  99.0033 17.1 296
  99.0214 1.9 32
  99.9978 2.2 38
  100.0107 5.8 100
  101.0196 3.2 55
  101.0381 3.3 57
  102.0451 6 104
  103.0531 3.3 57
  104.0104 0.6 10
  104.0493 0.7 12
  105.0124 0.9 15
  106.007 0.6 10
  106.0193 2.5 43
  107.0152 0.8 13
  107.0279 4.6 79
  110.0131 0.7 12
  111.0215 2.1 36
  112.0126 1.5 26
  113.0192 1 17
  113.0377 18.8 326
  114.0333 4.4 76
  114.0437 3.7 64
  115.0519 4.1 71
  116.0047 0.8 13
  116.0281 0.6 10
  117.013 3.1 53
  119.0094 4.3 74
  120.0174 1.1 19
  120.036 0.7 12
  121.0066 0.6 10
  122.0134 6.2 107
  123.0218 7.1 123
  124.0169 2.5 43
  125.0184 3.1 53
  126.013 9.3 161
  127.0202 1.5 26
  127.0371 0.6 10
  128.0474 4 69
  129.0493 2.4 41
  130.0393 0.7 12
  130.0651 0.9 15
  131.0281 6.1 105
  132.0195 1.1 19
  132.036 2.4 41
  133.0432 3.8 65
  134.0366 0.8 13
  137.0195 0.8 13
  138.0304 2 34
  139.0451 3.2 55
  140.0494 11.2 194
  141.0556 3.7 64
  143.0289 1.7 29
  144.0348 1 17
  145.0235 0.9 15
  146.0186 3.1 53
  147.0298 0.6 10
  148.0151 0.8 13
  150.0335 1.1 19
  151.0331 7.5 130
  152.0291 1.1 19
  157.0485 0.8 13
  158.04 3.7 64
  159.0471 1.1 19
  161.0191 0.9 15
  162.0263 2.8 48
  163.0394 0.7 12
  164.0307 1.1 19
  166.047 0.6 10
  168.0421 1 17
  169.0248 0.7 12
  177.037 1.1 19
  182.0358 0.6 10
  188.0273 0.6 10
  190.0448 1.4 24
  208.038 0.8 13
//